2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium

C22H19N4S+ — CID 4131846

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium
SMILESc1ccc(C[n+]2c(SCc3nc4ccccc4[nH]3)[nH]c3ccccc32)cc1
InChIInChI=1S/C22H18N4S/c1-2-8-16(9-3-1)14-26-20-13-7-6-12-19(20)25-22(26)27-15-21-23-17-10-4-5-11-18(17)24-21/h1-13H,14-15H2,(H,23,24)/p+1
InChIKeyZZIFTVIGRQUWPS-UHFFFAOYSA-O
MW371.49 g/mol
LogP4.67
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium

2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium (PubChem CID 4131846) has the molecular formula C22H19N4S+ and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium
PubChem CID4131846
Molecular FormulaC22H19N4S+
Molecular Weight371.49 g/mol
Exact Mass371.13
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium
SMILESc1ccc(C[n+]2c(SCc3nc4ccccc4[nH]3)[nH]c3ccccc32)cc1
InChIInChI=1S/C22H18N4S/c1-2-8-16(9-3-1)14-26-20-13-7-6-12-19(20)25-22(26)27-15-21-23-17-10-4-5-11-18(17)24-21/h1-13H,14-15H2,(H,23,24)/p+1
InChIKeyZZIFTVIGRQUWPS-UHFFFAOYSA-O
XLogP4.67
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 3969279
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
CID 864195
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-benzimidazole
CID 583185
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
CID 163329785
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1H-benzimidazole;dihydrochloride
CID 3027343

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium (CID 4131846) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium is c1ccc(C[n+]2c(SCc3nc4ccccc4[nH]3)[nH]c3ccccc32)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium?
The InChIKey is ZZIFTVIGRQUWPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N4S/c1-2-8-16(9-3-1)14-26-20-13-7-6-12-19(20)25-22(26)27-15-21-23-17-10-4-5-11-18(17)24-21/h1-13H,14-15H2,(H,23,24)/p+1.
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium has a molecular weight of 371.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4131846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).